methyl (11E,12R,21S,22S)-11-ethylidene-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,7R,11S)-3,7,11,15-tetramethylhexadeca-2,14-dienoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaene-3-carboxylate

C55H72N4O6 — CID 137139686

About methyl (11E,12R,21S,22S)-11-ethylidene-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,7R,11S)-3,7,11,15-tetramethylhexadeca-2,14-dienoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaene-3-carboxylate

methyl (11E,12R,21S,22S)-11-ethylidene-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,7R,11S)-3,7,11,15-tetramethylhexadeca-2,14-dienoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaene-3-carboxylate (PubChem CID 137139686) has the molecular formula C55H72N4O6 and a molecular weight of 885.20 g/mol. Its IUPAC name is methyl (11E,12R,21S,22S)-11-ethylidene-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,7R,11S)-3,7,11,15-tetramethylhexadeca-2,14-dienoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (11E,12R,21S,22S)-11-ethylidene-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,7R,11S)-3,7,11,15-tetramethylhexadeca-2,14-dienoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaene-3-carboxylate
• PubChem CID: 137139686
• Molecular Formula: C55H72N4O6
• Molecular Weight: 885.20 g/mol
• Exact Mass: 884.55
• IUPAC Name: methyl (11E,12R,21S,22S)-11-ethylidene-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,7R,11S)-3,7,11,15-tetramethylhexadeca-2,14-dienoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaene-3-carboxylate
• SMILES: C/C=C1/c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)=c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(=C(C)O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCC=C(C)C
• InChI: InChI=1S/C55H72N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h13,17,25,27-29,31-32,34-35,40,57,59-60H,14-16,18-24,26H2,1-12H3/b33-25+,39-13+,42-27-,45-28-,46-29-,48-38?/t31-,32-,34-,35+,40+/m1/s1
• InChIKey: KRTHWRPGKBAPSC-NPVDETTDSA-N
• XLogP: 11.86
• TPSA: 147.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.20
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (11E,12R,21S,22S)-11-ethylidene-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,7R,11S)-3,7,11,15-tetramethylhexadeca-2,14-dienoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaene-3-carboxylate?

The IUPAC name of methyl (11E,12R,21S,22S)-11-ethylidene-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,7R,11S)-3,7,11,15-tetramethylhexadeca-2,14-dienoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaene-3-carboxylate (CID 137139686) is methyl (11E,12R,21S,22S)-11-ethylidene-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,7R,11S)-3,7,11,15-tetramethylhexadeca-2,14-dienoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaene-3-carboxylate.

What is the SMILES notation for methyl (11E,12R,21S,22S)-11-ethylidene-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,7R,11S)-3,7,11,15-tetramethylhexadeca-2,14-dienoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaene-3-carboxylate?

The canonical SMILES for methyl (11E,12R,21S,22S)-11-ethylidene-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,7R,11S)-3,7,11,15-tetramethylhexadeca-2,14-dienoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaene-3-carboxylate is C/C=C1/c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)=c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(=C(C)O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCC=C(C)C.

What is the InChIKey of methyl (11E,12R,21S,22S)-11-ethylidene-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,7R,11S)-3,7,11,15-tetramethylhexadeca-2,14-dienoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaene-3-carboxylate?

The InChIKey is KRTHWRPGKBAPSC-NPVDETTDSA-N. The full InChI is InChI=1S/C55H72N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h13,17,25,27-29,31-32,34-35,40,57,59-60H,14-16,18-24,26H2,1-12H3/b33-25+,39-13+,42-27-,45-28-,46-29-,48-38?/t31-,32-,34-,35+,40+/m1/s1.

What are the key properties of methyl (11E,12R,21S,22S)-11-ethylidene-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,7R,11S)-3,7,11,15-tetramethylhexadeca-2,14-dienoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaene-3-carboxylate?

methyl (11E,12R,21S,22S)-11-ethylidene-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,7R,11S)-3,7,11,15-tetramethylhexadeca-2,14-dienoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaene-3-carboxylate has a molecular weight of 885.20 g/mol, XLogP of 11.86, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (11E,12R,21S,22S)-11-ethylidene-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,7R,11S)-3,7,11,15-tetramethylhexadeca-2,14-dienoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaene-3-carboxylate is sourced from PubChem (CID 137139686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).